1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole

C57H46BrF4N13O11 — CID 157369976

IUPAC1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole
SMILESFc1ccc(CBr)cc1.Nc1cnn(Cc2ccc(F)cc2)c1.O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])C1=CCN=C1.O=[N+]([O-])c1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H13FN4O3.C10H8FN3O2.C10H10FN3.C8H5NO4.C7H6BrF.C4H4N2O2/c19-13-5-3-12(4-6-13)10-23-11-14(9-20-23)21-18(24)15-8-17(26-22-15)16-2-1-7-25-16;11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16;11-9-3-1-8(2-4-9)6-14-7-10(12)5-13-14;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;8-5-6-1-3-7(9)4-2-6;7-6(8)4-1-2-5-3-4/h1-9,11H,10H2,(H,21,24);1-5,7H,6H2;1-5,7H,6,12H2;1-4H,(H,10,11);1-4H,5H2;1,3H,2H2
InChIKeyBJQJXMDRDOZPKH-UHFFFAOYSA-N
MW1244.97 g/mol
LogP11.79
Rot. Bonds14

About 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole

1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole (PubChem CID 157369976) has the molecular formula C57H46BrF4N13O11 and a molecular weight of 1244.97 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole
PubChem CID157369976
Molecular FormulaC57H46BrF4N13O11
Molecular Weight1244.97 g/mol
Exact Mass1243.26
IUPAC Name1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole
SMILESFc1ccc(CBr)cc1.Nc1cnn(Cc2ccc(F)cc2)c1.O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])C1=CCN=C1.O=[N+]([O-])c1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H13FN4O3.C10H8FN3O2.C10H10FN3.C8H5NO4.C7H6BrF.C4H4N2O2/c19-13-5-3-12(4-6-13)10-23-11-14(9-20-23)21-18(24)15-8-17(26-22-15)16-2-1-7-25-16;11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16;11-9-3-1-8(2-4-9)6-14-7-10(12)5-13-14;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;8-5-6-1-3-7(9)4-2-6;7-6(8)4-1-2-5-3-4/h1-9,11H,10H2,(H,21,24);1-5,7H,6H2;1-5,7H,6,12H2;1-4H,(H,10,11);1-4H,5H2;1,3H,2H2
InChIKeyBJQJXMDRDOZPKH-UHFFFAOYSA-N
XLogP11.79
TPSA322.86 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.97
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole with MolForge

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Related Compounds

4-[(4-aminopyrazol-1-yl)methyl]benzonitrile;N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 159397164
5-(furan-2-yl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 121016949
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
5-(cyclohexen-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220662
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4865164
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
5-(furan-2-yl)-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 97427973
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-2-pyridinyl)-1,2-oxazole-3-carboxamide
CID 146220549
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole (CID 157369976) is 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole is Fc1ccc(CBr)cc1.Nc1cnn(Cc2ccc(F)cc2)c1.O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])C1=CCN=C1.O=[N+]([O-])c1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole?
The InChIKey is BJQJXMDRDOZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3.C10H8FN3O2.C10H10FN3.C8H5NO4.C7H6BrF.C4H4N2O2/c19-13-5-3-12(4-6-13)10-23-11-14(9-20-23)21-18(24)15-8-17(26-22-15)16-2-1-7-25-16;11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16;11-9-3-1-8(2-4-9)6-14-7-10(12)5-13-14;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;8-5-6-1-3-7(9)4-2-6;7-6(8)4-1-2-5-3-4/h1-9,11H,10H2,(H,21,24);1-5,7H,6H2;1-5,7H,6,12H2;1-4H,(H,10,11);1-4H,5H2;1,3H,2H2.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole?
1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole has a molecular weight of 1244.97 g/mol, XLogP of 11.79, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]-4-nitropyrazole;1-[(4-fluorophenyl)methyl]pyrazol-4-amine;N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-2H-pyrrole is sourced from PubChem (CID 157369976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).